• Single-doping with Mn, Cr, and Mo improves TiC/Fe interface stability and tensile strength, while Ni, Cu, and Si reduce them.
• Co-doping Ni-Mo enhances binding energy and separation work at the interface, significantly improving interfacial bonding.
• The TiC(002)/Fe(011) interface is continuous and stable, providing a reliable basis for alloying design in composites.
• Incorporating Mn, Cr, Mo, and Ni in the matrix is recommended to enhance the overall mechanical properties of TiC-reinforced low-alloy steel matrix composites.